4-methyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine

C17H19Cl3N2O2S — CID 134920818

IUPAC4-methyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine
SMILESCc1ccc(S/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])N2CCC(C)CC2)cc1
InChIInChI=1S/C17H19Cl3N2O2S/c1-11-3-5-13(6-4-11)25-17(21-9-7-12(2)8-10-21)15(22(23)24)14(18)16(19)20/h3-6,12H,7-10H2,1-2H3/b17-15-
InChIKeyITMTVEQSBXQRNU-ICFOKQHNSA-N
MW421.78 g/mol
LogP6.15
Rot. Bonds5

About 4-methyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine

4-methyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine (PubChem CID 134920818) has the molecular formula C17H19Cl3N2O2S and a molecular weight of 421.78 g/mol. Its IUPAC name is 4-methyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine.

Molecular Properties

Compound Name4-methyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine
PubChem CID134920818
Molecular FormulaC17H19Cl3N2O2S
Molecular Weight421.78 g/mol
Exact Mass420.02
IUPAC Name4-methyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine
SMILESCc1ccc(S/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])N2CCC(C)CC2)cc1
InChIInChI=1S/C17H19Cl3N2O2S/c1-11-3-5-13(6-4-11)25-17(21-9-7-12(2)8-10-21)15(22(23)24)14(18)16(19)20/h3-6,12H,7-10H2,1-2H3/b17-15-
InChIKeyITMTVEQSBXQRNU-ICFOKQHNSA-N
XLogP6.15
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.78
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(1Z)-3,4,4-trichloro-2-nitro-1-[2-[2-[2-[2-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylethoxy]ethyldisulfanyl]ethoxy]ethylsulfanyl]buta-1,3-dienyl]sulfanylethoxy]ethanethiol
CID 15316794
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
1-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 82118297
4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1015750
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8742937
2-(4-methylphenoxy)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 3876890
2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 5226395
2-[(4-methylphenyl)sulfonylamino]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 6457026
(4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione
CID 970437
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 25162888
1-[(4-methylphenyl)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazine-2,3-dione
CID 53063791
4-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide
CID 1142876

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?
The IUPAC name of 4-methyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine (CID 134920818) is 4-methyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine.
What is the SMILES notation for 4-methyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?
The canonical SMILES for 4-methyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine is Cc1ccc(S/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])N2CCC(C)CC2)cc1.
What is the InChIKey of 4-methyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?
The InChIKey is ITMTVEQSBXQRNU-ICFOKQHNSA-N. The full InChI is InChI=1S/C17H19Cl3N2O2S/c1-11-3-5-13(6-4-11)25-17(21-9-7-12(2)8-10-21)15(22(23)24)14(18)16(19)20/h3-6,12H,7-10H2,1-2H3/b17-15-.
What are the key properties of 4-methyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?
4-methyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine has a molecular weight of 421.78 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine is sourced from PubChem (CID 134920818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).